1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 783536
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n1(c(nn(c1=O)Cc1c(c(ccn1)OC)OC)C1CNCCC1)c1ccccc1
• Canonical SMILES: COc1c(OC)ccnc1Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C21H25N5O3/c1-28-18-10-12-23-17(19(18)29-2)14-25-21(27)26(16-8-4-3-5-9-16)20(24-25)15-7-6-11-22-13-15/h3-5,8-10,12,15,22H,6-7,11,13-14H2,1-2H3
• InChIKey: DLQOEHSNYXEPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(3,4-dimethoxypyridin-2-yl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-phenyl-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0823587
• LogD (pH = 7.4): 0.19359334
• Log P: 2.0778675
• 摩尔折射率: 107.8741 cm^3
• 极化性: 41.925827 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.77
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6